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ForceImpl.h
#ifndef OPENMM_FORCEIMPL_H_
#define OPENMM_FORCEIMPL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "openmm/internal/windowsExport.h"
#include <map>
#include <string>
#include <utility>
#include <vector>
namespace OpenMM {
class Force;
class ContextImpl;
class OPENMM_EXPORT ForceImpl {
public:
virtual ~ForceImpl() {
}
virtual void initialize(ContextImpl& context) = 0;
virtual const Force& getOwner() const = 0;
virtual void updateContextState(ContextImpl& context) = 0;
virtual double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) = 0;
virtual std::map<std::string, double> getDefaultParameters() = 0;
virtual std::vector<std::string> getKernelNames() = 0;
virtual std::vector<std::pair<int, int> > getBondedParticles() const {
return std::vector<std::pair<int, int> >(0);
}
};
} // namespace OpenMM
#endif /*OPENMM_FORCEIMPL_H_*/
OpenMM::ContextImpl
This is the internal implementation of a Context.
Definition: ContextImpl.h:53
OpenMM::Force
Force objects apply forces to the particles in a System, or alter their behavior in other ways...
Definition: Force.h:65
OpenMM::ForceImpl::~ForceImpl
virtual ~ForceImpl()
Definition: ForceImpl.h:59
OpenMM::ForceImpl::getBondedParticles
virtual std::vector< std::pair< int, int > > getBondedParticles() const
Get pairs of particles connected by bonds by this force.
Definition: ForceImpl.h:104
OpenMM::ForceImpl
A ForceImpl provides the internal implementation of a Force.
Definition: ForceImpl.h:57
OpenMM::Force
class OPENMM_EXPORT Force
Definition: System.h:41